USER MOD reduce.3.24.130724 H: found=0, std=0, add=31, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 32 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 THR OG1 : rot 14:sc= 0.853 USER MOD Single : A 5 THR OG1 : rot -34:sc= 0.0525! USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -54.096 -71.753 -36.750 1.00 0.00 N ATOM 35 CA THR A 4 -53.804 -72.203 -35.395 1.00 0.00 C ATOM 36 C THR A 4 -54.971 -73.011 -34.835 1.00 0.00 C ATOM 37 O THR A 4 -56.134 -72.661 -35.038 1.00 0.00 O ATOM 38 CB THR A 4 -53.535 -70.998 -34.491 1.00 0.00 C ATOM 39 OG1 THR A 4 -53.394 -69.832 -35.290 1.00 0.00 O ATOM 40 CG2 THR A 4 -52.250 -71.232 -33.694 1.00 0.00 C ATOM 0 HA THR A 4 -52.919 -72.838 -35.426 1.00 0.00 H new ATOM 0 HB THR A 4 -54.368 -70.867 -33.801 1.00 0.00 H new ATOM 0 HG1 THR A 4 -53.723 -70.014 -36.195 1.00 0.00 H new ATOM 0 HG21 THR A 4 -52.059 -70.373 -33.051 1.00 0.00 H new ATOM 0 HG22 THR A 4 -52.360 -72.127 -33.082 1.00 0.00 H new ATOM 0 HG23 THR A 4 -51.414 -71.363 -34.381 1.00 0.00 H new ATOM 48 N THR A 5 -54.652 -74.091 -34.130 1.00 0.00 N ATOM 49 CA THR A 5 -55.683 -74.942 -33.546 1.00 0.00 C ATOM 50 C THR A 5 -55.102 -75.792 -32.421 1.00 0.00 C ATOM 51 O THR A 5 -54.897 -76.995 -32.579 1.00 0.00 O ATOM 52 CB THR A 5 -56.281 -75.852 -34.621 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.515 -75.098 -35.802 1.00 0.00 O ATOM 54 CG2 THR A 5 -57.600 -76.439 -34.118 1.00 0.00 C ATOM 0 H THR A 5 -53.696 -74.396 -33.950 1.00 0.00 H new ATOM 0 HA THR A 5 -56.465 -74.303 -33.136 1.00 0.00 H new ATOM 0 HB THR A 5 -55.585 -76.662 -34.840 1.00 0.00 H new ATOM 0 HG1 THR A 5 -56.773 -74.184 -35.561 1.00 0.00 H new ATOM 0 HG21 THR A 5 -58.025 -77.087 -34.884 1.00 0.00 H new ATOM 0 HG22 THR A 5 -57.419 -77.018 -33.213 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.298 -75.631 -33.898 1.00 0.00 H new ATOM 62 N PRO A 6 -54.837 -75.184 -31.296 1.00 0.00 N ATOM 63 CA PRO A 6 -54.269 -75.884 -30.112 1.00 0.00 C ATOM 64 C PRO A 6 -55.316 -76.730 -29.392 1.00 0.00 C ATOM 65 O PRO A 6 -56.483 -76.349 -29.305 1.00 0.00 O ATOM 66 CB PRO A 6 -53.764 -74.752 -29.203 1.00 0.00 C ATOM 67 CG PRO A 6 -54.061 -73.459 -29.906 1.00 0.00 C ATOM 68 CD PRO A 6 -55.049 -73.763 -31.030 1.00 0.00 C ATOM 0 HA PRO A 6 -53.480 -76.580 -30.397 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -54.260 -74.786 -28.233 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -52.695 -74.854 -29.018 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -54.483 -72.733 -29.211 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -53.147 -73.022 -30.307 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -56.076 -73.560 -30.727 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -54.851 -73.156 -31.913 1.00 0.00 H new ATOM 76 N LEU A 7 -54.889 -77.879 -28.878 1.00 0.00 N ATOM 77 CA LEU A 7 -55.797 -78.771 -28.168 1.00 0.00 C ATOM 78 C LEU A 7 -56.089 -78.236 -26.770 1.00 0.00 C ATOM 79 O LEU A 7 -55.274 -78.374 -25.858 1.00 0.00 O ATOM 80 CB LEU A 7 -55.182 -80.168 -28.063 1.00 0.00 C ATOM 81 CG LEU A 7 -53.707 -80.049 -27.675 1.00 0.00 C ATOM 82 CD1 LEU A 7 -53.373 -81.095 -26.610 1.00 0.00 C ATOM 83 CD2 LEU A 7 -52.836 -80.283 -28.910 1.00 0.00 C ATOM 0 H LEU A 7 -53.927 -78.212 -28.939 1.00 0.00 H new ATOM 0 HA LEU A 7 -56.731 -78.827 -28.726 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -55.718 -80.758 -27.319 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.278 -80.691 -29.014 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.515 -79.052 -27.277 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -52.322 -81.010 -26.334 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -53.994 -80.929 -25.730 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -53.564 -82.092 -27.007 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -51.785 -80.198 -28.635 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -53.028 -81.280 -29.307 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -53.073 -79.538 -29.669 1.00 0.00 H new